ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate

C13H13F3N2O3 — CID 134652064

IUPACethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(CN)cc1OC(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-2-20-12(19)5-10-9(7-18)3-8(6-17)4-11(10)21-13(14,15)16/h3-4H,2,5-6,17H2,1H3
InChIKeyABHPSGACBTWTIB-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate

ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate (PubChem CID 134652064) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
PubChem CID134652064
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Nameethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cc(CN)cc1OC(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-2-20-12(19)5-10-9(7-18)3-8(6-17)4-11(10)21-13(14,15)16/h3-4H,2,5-6,17H2,1H3
InChIKeyABHPSGACBTWTIB-UHFFFAOYSA-N
XLogP2.02
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
CID 134655313
ethyl 2-[3-cyano-4-fluoro-5-(trifluoromethoxy)phenyl]acetate
CID 134653977
ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-[4-cyano-2-(trifluoromethoxy)-6-(trifluoromethyl)phenyl]acetate
CID 134653867
ethyl 2-[5-cyano-4-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654666
ethyl 2-[2-(bromomethyl)-6-cyano-4-(trifluoromethoxy)phenyl]acetate
CID 134652987
ethyl 2-[2-cyano-6-formyl-4-(trifluoromethoxy)phenyl]acetate
CID 134654296
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
ethyl 2-[4-(bromomethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134652998
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654117

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate (CID 134652064) is ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate is CCOC(=O)Cc1c(C#N)cc(CN)cc1OC(F)(F)F.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate?
The InChIKey is ABHPSGACBTWTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-2-20-12(19)5-10-9(7-18)3-8(6-17)4-11(10)21-13(14,15)16/h3-4H,2,5-6,17H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate?
ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate has a molecular weight of 302.25 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate is sourced from PubChem (CID 134652064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).